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01_​Hitlist_​Filter

Filter an HTS hitlist

This workflow demonstrates the initial steps of a high-throughput screening hitlist triaging workflow: removing molecules that may have interfered with the assay (using the PAINS filters) or that have undesirable physicochemical properties (using the REOS filters).

Read data and filter actives REOS Filters PAINS Filters Construct Final Output Create and download Excel Initial hitlist filtering This workflow demonstrates the initial steps of a high-throughput screening hitlist triaging workflow: removing molecules that may have interfered with the assay (using thePAINS filters) or that have undesirable physicochemical properties (using the REOS filters).The workflow requires the RDKit nodes and demonstrates use of the RDKit descriptor calculator, substructure filters, and structural highlighting.This is a KNIME translation of the first step of the TDT2014 tutorial created by Sereina Riniker and Greg Landrum (http://submit.teach-discover-treat.org/download/2014/1_Sereina_Riniker and https://github.com/sriniker/TDT-tutorial-2014). More information on the workflow and data are also available in the publication: https://dx.doi.org/10.12688%2Ff1000research.11905.2 REOS filtersREOS rulesOnly useful forWebPortal executionSave table for laterworkflowsNode 401 File Reader RDKit From Molecule RDKit DescriptorCalculation Row Splitter Rule Engine RDKit GenerateCoords Filter columnsand pick actives Concatenate Filter andManually rescue Column Resorter download Create Temp Dir Filter andManually rescue count PAINS matches Column Filter Column Resorter Renderer to SVG Renderer to Image Table Writer Highlight PAINS Excel Writer (XLS) Concatenate Read data and filter actives REOS Filters PAINS Filters Construct Final Output Create and download Excel Initial hitlist filtering This workflow demonstrates the initial steps of a high-throughput screening hitlist triaging workflow: removing molecules that may have interfered with the assay (using thePAINS filters) or that have undesirable physicochemical properties (using the REOS filters).The workflow requires the RDKit nodes and demonstrates use of the RDKit descriptor calculator, substructure filters, and structural highlighting.This is a KNIME translation of the first step of the TDT2014 tutorial created by Sereina Riniker and Greg Landrum (http://submit.teach-discover-treat.org/download/2014/1_Sereina_Riniker and https://github.com/sriniker/TDT-tutorial-2014). More information on the workflow and data are also available in the publication: https://dx.doi.org/10.12688%2Ff1000research.11905.2 REOS filtersREOS rulesOnly useful forWebPortal executionSave table for laterworkflowsNode 401 File Reader RDKit From Molecule RDKit DescriptorCalculation Row Splitter Rule Engine RDKit GenerateCoords Filter columnsand pick actives Concatenate Filter andManually rescue Column Resorter download Create Temp Dir Filter andManually rescue count PAINS matches Column Filter Column Resorter Renderer to SVG Renderer to Image Table Writer Highlight PAINS Excel Writer (XLS) Concatenate

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: glandrum
Created at: 2015-02-07
On NodePit since: 2019-07-12
Last update: 2024-04-18
Created with KNIME version: v3.5.3

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